Compound Detail
CHEMBL91345
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Basic Information
| ChEMBL ID | CHEMBL91345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMMWXKISOBGJLA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
2.14
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.41
Ki 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 8.11 | 7.44 | 7.7 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.41 | 7.14 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 7.7 | nM | 8.11 | Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... | 10893311 |
| Plasmodium falciparum | IC50 | = | 39.0 | nM | 7.41 | Inhibition of Plasmodium falciparum T9/94 mutant | 10893311 |
| Plasmodium falciparum | IC50 | = | 136.0 | nM | 6.87 | Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 | 10893311 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 170.0 | nM | 6.77 | Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofola... | 10893311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893311 | 10.1021/jm0009181 | Bifunctional dihydrofolate reductase-thymidylate synthase | 6 |
| 10893311 | 10.1021/jm0009181 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine